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https://github.com/pfloos/quack
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CCSD is working
This commit is contained in:
parent
b41fbba515
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49
input/basis
49
input/basis
@ -1,20 +1,29 @@
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1 5
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S 6 1.00
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1264.5857000 0.0019448
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189.9368100 0.0148351
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43.1590890 0.0720906
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12.0986630 0.2371542
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3.8063232 0.4691987
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1.2728903 0.3565202
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S 3 1.00
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3.1964631 -0.1126487
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0.7478133 -0.2295064
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0.2199663 1.1869167
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S 1 1.00
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0.0823099 1.0000000
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P 3 1.00
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3.1964631 0.0559802
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0.7478133 0.2615506
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0.2199663 0.7939723
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P 1 1.00
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0.0823099 1.0000000
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1 6
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S 8 1.00
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17880.0000000 0.0007380
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2683.0000000 0.0056770
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611.5000000 0.0288830
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173.5000000 0.1085400
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56.6400000 0.2909070
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20.4200000 0.4483240
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7.8100000 0.2580260
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1.6530000 0.0150630
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S 8 1.00
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17880.0000000 -0.0001720
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2683.0000000 -0.0013570
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611.5000000 -0.0067370
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173.5000000 -0.0276630
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56.6400000 -0.0762080
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20.4200000 -0.1752270
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7.8100000 -0.1070380
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1.6530000 0.5670500
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S 1 1.00
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0.4869000 1.0000000
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P 3 1.00
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28.3900000 0.0460870
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6.2700000 0.2401810
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1.6950000 0.5087440
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P 1 1.00
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0.4317000 1.0000000
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D 1 1.00
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2.2020000 1.0000000
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@ -3,7 +3,7 @@
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# MP2 MP3 MP2-F12
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T F F
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# CCD CCSD CCSD(T)
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F T F
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T T F
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# CIS TDHF ADC
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F F F
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# GF2 GF3
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@ -1,4 +1,4 @@
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# nAt nEl nCore nRyd
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1 4 0 0
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1 10 0 0
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# Znuc x y z
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Be 0.0 0.0 0.0
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Ne 0.0 0.0 0.0
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49
input/weight
49
input/weight
@ -1,20 +1,29 @@
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1 5
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S 6 1.00
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1264.5857000 0.0019448
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189.9368100 0.0148351
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43.1590890 0.0720906
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12.0986630 0.2371542
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3.8063232 0.4691987
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1.2728903 0.3565202
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S 3 1.00
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3.1964631 -0.1126487
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0.7478133 -0.2295064
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0.2199663 1.1869167
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S 1 1.00
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0.0823099 1.0000000
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P 3 1.00
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3.1964631 0.0559802
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0.7478133 0.2615506
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0.2199663 0.7939723
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P 1 1.00
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0.0823099 1.0000000
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1 6
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S 8 1.00
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17880.0000000 0.0007380
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2683.0000000 0.0056770
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611.5000000 0.0288830
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173.5000000 0.1085400
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56.6400000 0.2909070
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20.4200000 0.4483240
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7.8100000 0.2580260
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1.6530000 0.0150630
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S 8 1.00
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17880.0000000 -0.0001720
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2683.0000000 -0.0013570
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611.5000000 -0.0067370
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173.5000000 -0.0276630
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56.6400000 -0.0762080
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20.4200000 -0.1752270
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7.8100000 -0.1070380
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1.6530000 0.5670500
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S 1 1.00
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0.4869000 1.0000000
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P 3 1.00
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28.3900000 0.0460870
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6.2700000 0.2401810
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1.6950000 0.5087440
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P 1 1.00
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0.4317000 1.0000000
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D 1 1.00
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2.2020000 1.0000000
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@ -262,7 +262,7 @@ program MCQC
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if(doCCD) then
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call cpu_time(start_CCD)
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call CCD(nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF,cHF)
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call CCD(nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF)
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call cpu_time(end_CCD)
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t_CCD = end_CCD - start_CCD
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@ -278,7 +278,7 @@ program MCQC
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if(doCCSD) then
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call cpu_time(start_CCSD)
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call CCSD(doCCSDT,nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF,cHF)
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call CCSD(doCCSDT,nBas,nEl,ERI_MO_basis,ENuc,ERHF,eHF)
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call cpu_time(end_CCSD)
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t_CCSD = end_CCSD - start_CCSD
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